acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

C73H89N15O10 — CID 159742742

About acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one

acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (PubChem CID 159742742) has the molecular formula C73H89N15O10 and a molecular weight of 1336.61 g/mol. Its IUPAC name is acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

Molecular Properties

• Compound Name: acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
• PubChem CID: 159742742
• Molecular Formula: C73H89N15O10
• Molecular Weight: 1336.61 g/mol
• Exact Mass: 1335.69
• IUPAC Name: acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one
• SMILES: CC(=O)O.CC(=O)O.CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21.C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21.C[C@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21
• InChI: InChI=1S/3C23H27N5O2.2C2H4O2/c3*1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23;2*1-2(3)4/h3*5-11,15H,12-14H2,1-4H3,(H,25,29);2*1H3,(H,3,4)/t2*15-;;;/m10.../s1
• InChIKey: JWHNEVTUUZQMSD-LEHZRZNWSA-N
• XLogP: 7.76
• TPSA: 255.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.61
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?

The IUPAC name of acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one (CID 159742742) is acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one.

What is the SMILES notation for acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?

The canonical SMILES for acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is CC(=O)O.CC(=O)O.CC1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21.C[C@@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21.C[C@H]1C(=O)NN=C2COc3cc(-c4ccccc4)c(N(C)C4(C)CN(C)C4)cc3N21.

What is the InChIKey of acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?

The InChIKey is JWHNEVTUUZQMSD-LEHZRZNWSA-N. The full InChI is InChI=1S/3C23H27N5O2.2C2H4O2/c3*1-15-22(29)25-24-21-12-30-20-10-17(16-8-6-5-7-9-16)18(11-19(20)28(15)21)27(4)23(2)13-26(3)14-23;2*1-2(3)4/h3*5-11,15H,12-14H2,1-4H3,(H,25,29);2*1H3,(H,3,4)/t2*15-;;;/m10.../s1.

What are the key properties of acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one?

acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one has a molecular weight of 1336.61 g/mol, XLogP of 7.76, 9 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(1R)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;(1S)-9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;9-[(1,3-dimethylazetidin-3-yl)-methylamino]-1-methyl-8-phenyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one is sourced from PubChem (CID 159742742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).